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|Title:||Novel species for the sulfur zoo: Isomers of S8|
|Authors:||Wong, M.W. |
|Citation:||Wong, M.W., Steudel, Y., Steudel, R. (2002-10-04). Novel species for the sulfur zoo: Isomers of S8. Chemical Physics Letters 364 (3-4) : 387-392. ScholarBank@NUS Repository. https://doi.org/10.1016/S0009-2614(02)01342-8|
|Abstract:||Ab initio calculations at the G3X(MP2) level have been employed to examine the structures and energies of S8 and H2S6 isomers. A cluster structure with a spiraling chain of 8 atoms (C2 symmetry) lies close in energy (33 kJ mol-1) to the eight-membered crown-S8 global energy minimum. This cluster species is characterized by two three-coordinate atoms and a rectangular arrangement of four sulfur atoms at the formal chain-ends. This unusual cluster geometry can be rationalized in terms of a weak π*-π* bond between the two π* orbitals of the chain-end groups. A low-energy cluster-type structure is also predicted for hexasulfate. © 2002 Elsevier Science B.V. All rights reserved.|
|Source Title:||Chemical Physics Letters|
|Appears in Collections:||Staff Publications|
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